Lattice dielectric response ofCdCu3Ti4O12andCaCu3Ti4O12from first principles
نویسندگان
چکیده
منابع مشابه
Lattice dielectric response of CdCu3Ti4O12 and CaCu3Ti4O12 from first principles
Structural, vibrational, and lattice dielectric properties of CdCu3Ti4O12 are studied using the densityfunctional theory within the local spin-density approximation, and the results are compared with those computed previously for CaCu3Ti4O12 . Replacing Ca with Cd is found to leave many calculated quantities largely unaltered, although significant differences do emerge in zone-center optical ph...
متن کاملFirst-principles study of the structure and lattice dielectric response of CaCu3Ti4O12
Structural and electronic properties of CaCu3Ti4O12 are calculated using density-functional theory within the local spin-density approximation. After an analysis of structural stability, zone-center optical phonon frequencies are evaluated using the frozen-phonon method and mode effective charges are determined from computed Berry-phase polarizations. Excellent agreement between calculated and ...
متن کاملFirst-principles approach to dielectric response of graded spherical particles
We have studied the effective response of composites of spherical particles each having a dielectric profile which varies along the radius of the particles. We developed a first-principles approach to compute the dipole moment of the individual spherical particle and hence the effective dielectric response of a dilute suspension. The approach has been applied to two model dielectric profiles, f...
متن کاملFirst-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three lowpressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure HfO2 polymorphs are carefully studied with both the local-density approximation ~LDA! and the generalized gradient approximation. T...
متن کاملFIRST PRINCIPLES COMPUTATIONS Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles
We propose an efficient method to compute the dielectric permittivity of nanostructures by combining first principles density functional perturbation theory with effective medium theory. Specifically, ultrathin axially symmetric ferroelectric PbTiO3 nanowires are considered. As established previously by Pilania and Ramprasad (Phys Rev B 82:155442, 2010), (4 9 4) PbO-terminated nanowire and (4 9...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2003
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.67.012103